@MOLECULE 50043411 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.0100 -3.2039 -1.1588 O.3 1 noname -0.3783 2 C1 2.0271 -2.1328 -0.1667 C.3 1 noname 0.0625 3 C2 0.9436 -3.2950 -2.1538 C.3 1 noname 0.0599 4 C3 0.6260 -1.6513 0.3277 C.3 1 noname 0.0366 5 C4 -0.3585 -2.5013 -1.8576 C.3 1 noname 0.0285 6 N1 -0.4485 -2.2634 -0.4353 N.3 1 noname -0.0803 7 C5 0.6036 -0.1156 0.2277 C.3 1 noname -0.0469 8 C6 -1.5541 -2.7750 0.1707 C.2 1 noname 0.0645 9 N2 -1.6655 -4.1280 0.3350 N.2 1 noname -0.2622 10 C7 -2.6954 -2.0118 0.5425 C.2 1 noname -0.0043 11 C8 -2.7812 -4.7795 0.7852 C.2 1 noname 0.0253 12 N3 -2.9597 -0.7016 0.5226 N.2 1 noname -0.2294 13 C9 -3.8521 -2.6408 0.9915 C.2 1 noname 0.0692 14 C10 -2.7847 -6.1741 0.9107 C.2 1 noname 0.0622 15 C11 -3.9385 -4.0220 1.1025 C.2 1 noname -0.0167 16 C12 -4.2318 -0.5436 0.9572 C.2 1 noname -0.0505 17 N4 -4.7962 -1.7303 1.2509 N.3 1 noname -0.0103 18 N5 -1.9862 -6.9511 0.1082 N.2 1 noname -0.1986 19 C13 -3.5416 -6.9043 1.8666 C.2 1 noname -0.0039 20 C14 -6.1021 -1.9627 1.7290 C.3 1 noname -0.0570 21 N6 -1.9491 -8.2697 0.1525 N.2 1 noname -0.1836 22 C15 -3.4111 -8.2856 1.9780 C.2 1 noname 0.0448 23 C16 -4.4047 -6.5003 2.8774 C.2 1 noname -0.0280 24 C17 -2.6417 -9.0253 1.0556 C.2 1 noname 0.0342 25 N7 -4.1313 -8.6997 3.0283 N.3 1 noname -0.0281 26 C18 -4.7339 -7.6351 3.6141 C.2 1 noname -0.1026 27 H1 2.5297 -2.5752 0.6934 H 1 noname 0.0582 28 H2 2.4821 -1.2923 -0.6909 H 1 noname 0.0582 29 H3 1.3799 -2.8494 -3.0477 H 1 noname 0.0580 30 H4 0.6696 -4.3500 -2.1490 H 1 noname 0.0580 31 H5 0.3988 -1.9814 1.3414 H 1 noname 0.0492 32 H6 -0.2664 -1.5163 -2.3152 H 1 noname 0.0459 33 H7 -1.2075 -3.1391 -2.1034 H 1 noname 0.0459 34 H8 0.5974 0.3137 1.2296 H 1 noname 0.0247 35 H9 1.4887 0.2265 -0.3086 H 1 noname 0.0247 36 H10 -0.2911 0.2006 -0.3086 H 1 noname 0.0247 37 H11 -4.8698 -4.4889 1.4231 H 1 noname 0.0666 38 H12 -4.7372 0.4169 1.0579 H 1 noname 0.1015 39 H13 -6.0956 -1.9615 2.8190 H 1 noname 0.0436 40 H14 -6.7662 -1.1769 1.3689 H 1 noname 0.0436 41 H15 -6.4543 -2.9293 1.3689 H 1 noname 0.0436 42 H16 -4.7570 -5.4848 3.0583 H 1 noname 0.0643 43 H17 -2.5859 -10.1138 1.0414 H 1 noname 0.0879 44 H18 -4.2077 -9.6606 3.3301 H 1 noname 0.1522 45 H19 -5.3612 -7.6823 4.5043 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 1 15 11 15 2 16 12 16 2 17 13 17 1 18 13 15 1 19 14 18 2 20 14 19 1 21 16 17 1 22 17 20 1 23 18 21 1 24 19 22 2 25 19 23 1 26 21 24 2 27 22 25 1 28 22 24 1 29 23 26 2 30 25 26 1 31 2 27 1 32 2 28 1 33 3 29 1 34 3 30 1 35 4 31 1 36 5 32 1 37 5 33 1 38 7 34 1 39 7 35 1 40 7 36 1 41 15 37 1 42 16 38 1 43 20 39 1 44 20 40 1 45 20 41 1 46 23 42 1 47 24 43 1 48 25 44 1 49 26 45 1 @SUBSTRUCTURE 1 noname 1